Crystallography Open Database

Information card for entry 1550661

Preview

Coordinates	1550661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 Br0.8 Cl1.2 N2 O2
Calculated formula	C32 H26 Br0.806 Cl1.194 N2 O2
SMILES	Clc1c(O)cc(O)c(Cl)c1.n1ccc(cc1)C1C(c2ccccc2)C(c2ccncc2)C1c1ccccc1
Title of publication	Regioselective photoreactions within a series of mixed co-crystals containing isosteric dihalogenated resorcinols with 4-stilbazole.
Authors of publication	Grobelny, Anna L.; Rath, Nigam P.; Groeneman, Ryan H.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2019
Journal volume	18
Journal issue	5
Pages of publication	989 - 992
a	18.9449 ± 0.0008 Å
b	9.4629 ± 0.0004 Å
c	14.4914 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2597.93 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225319 (current)	2019-11-08	cif/ Updating files of 1550660, 1550661, 1550662, 1550663 Original log message: Adding full bibliography for 1550660--1550663.cif.	1550661.cif
213899	2019-02-28	cif/ Adding structures of 1550660, 1550661, 1550662, 1550663 via cif-deposit CGI script.	1550661.cif